Optical Properties of DMA-π-DCV Derivatives: A Theoretical Inspection under the DFT Microscope

Figure 6

(a) Minimum-energy geometry of TTF-TCB-NM calculated at the B3LYP/6-31 level of theory in gas phase. Colouring: S atoms in yellow, C atoms in green, and N atoms in blue. (b) Frontier molecular orbital topologies calculated at the same level using an isovalue of 0.03.

(a)

(b)